ABX_3型太阳电池材料结构掺杂与优化的DFT研究  

DFT MODELING OF ABX_3 TYPE PEROVSKITE DOPING STRUCTURES

作　　者：董巧[1] 夏昕[1] 张兵[1] 吴云召[1] 姚建曦[1] 戴松元[1] Dong Qiao Xia Xin Zhang Bing Wu Yunzhao Yao Jianxi Dai Songyuan(Beijing Key Laboratory of Novel Thin Film Solar Cells, North China Electric Power University, Beijing 102206, China)

机构地区：[1]华北电力大学新型薄膜太阳电池北京市重点实验室,北京102206

出　　处：《太阳能学报》2016年第12期3086-3090,共5页Acta Energiae Solaris Sinica

基　　金：国家高技术研究发展(863)计划(2015AA050602);国家重大科学研究计划(2015CB932201)

摘　　要：采用第一性原理的方法优化设计ABX3钙钛矿晶体材料,对A位(A=CH_3NH_3^+、CH(NH_2)_2^+、(CH_3)_2NH_2^+、(CH_3)_3NH^+、(CH_3)_4N^+))、B位(B=Pb^(2+)、Sn^(2+))、X位(X=Cl^-、Br^-、I^-)位进行不同比例的掺杂或替换,系统探讨各位置取代对晶体结构稳定性和禁带宽度的影响,在此基础上进行材料筛选,寻找性能更优的ABX3型替换材料。The perovskite type solar cell has drawn great attention for using as active material in solar cells. The conversion efficiency of perovskite solar cells has been over 20%, however, the lack of structural stability of perovskite type materials obstacles their further utilization. The ABX3 perovskite crystal material was optimized according to the first- principles method, including different ratio doping or replacing in A site （A=CH3NF3^＋, CH （NH2）2^＋, （CH3）2NH2^＋, （CH3）3NH^＋, （CH3）4N^＋）, B site （B=Pb^2＋, Sn^2＋） and X site （X=Cl^-, Br^-, I^-）, respecti ,,ely. The influence of substitution in different site on the stability of the crystal structure and forbidden band width was discussed systematically. On this basis, the material selection was carried out to find the better ABX3 type substitution material.

关 键 词：钙钛矿 太阳电池 ABX3晶体 掺杂 禁带宽度 

分 类 号：O641.121[理学—物理化学]